ACCESSION: MSBNK-RIKEN-PR040206
RECORD_TITLE: Daidzin; LC-ESI-QTOF; MS2; CE:30 V; [M-H-C6H10O5]-
DATE: 2016.01.19 (Created 2008.03.03, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Daidzin
CH$NAME: Daidzein-7-O-glucoside
CH$NAME: Daidzoside
CH$NAME: 3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$NAME: 4',7-hydroxyisoflavone-7-glucoside
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.11073
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 552-66-9
CH$LINK: CHEBI 4307
CH$LINK: CHEMSPIDER 97088
CH$LINK: INCHIKEY KYQZWONCHDNPDP-QNDFHXLGSA-N
CH$LINK: KEGG C10216
CH$LINK: KNAPSACK C00002518
CH$LINK: NIKKAJI J22.589D
CH$LINK: PUBCHEM CID:107971

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 253
MS$FOCUSED_ION: ION_TYPE [M-H-C6H10O5]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0089-2970000000-19bb9d5854402bda7386
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  77.0530 53.67 47
  89.0702 115.5 102
  90.1755 34.43 30
  91.0519 886 788
  91.9284 106.3 94
  92.9627 67.85 60
  104.0122 66.84 59
  115.9591 39.49 35
  117.0544 124.6 110
  118.8483 39.49 35
  127.0337 35.44 31
  131.0682 43.54 38
  132.0579 816.3 726
  133.0519 867.2 772
  133.8754 136.7 121
  135.0351 442 393
  135.8680 66.84 59
  141.1102 48.61 43
  143.1143 41.61 37
  152.0850 46.58 41
  154.0533 43.54 38
  155.0558 65.82 58
  160.0209 48.61 43
  167.0680 122.6 109
  168.0514 85.31 75
  169.0810 208.3 185
  169.8922 38.48 34
  170.8230 44.56 39
  179.0358 72.91 64
  180.0802 433.8 386
  181.0141 131.3 116
  182.0468 146.3 130
  183.0282 119.5 106
  183.9125 40.51 36
  184.9803 42.53 37
  189.9332 38.48 34
  195.0587 502.7 447
  196.0448 359.5 320
  197.0821 195.5 174
  198.0479 62.78 55
  206.0547 42.53 37
  207.0838 86.08 76
  208.0770 1029 916
  209.0157 363.1 323
  209.9138 129.9 115
  210.9216 92.15 82
  211.7968 37.47 33
  221.2186 38.48 34
  222.0843 36.46 32
  223.0630 1122 999
  224.0493 756.8 673
  224.9829 230.9 205
  225.8784 95.19 84
  251.0630 106.8 95
  252.0654 136.4 121
  253.0708 570.5 507
  253.8785 93.16 82
//